1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-[(4-methylphenyl)methyl]urea

C22H28FN3O3S — CID 50822680

IUPAC1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)NCCC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3O3S/c1-17-2-4-19(5-3-17)16-25-22(27)24-13-10-18-11-14-26(15-12-18)30(28,29)21-8-6-20(23)7-9-21/h2-9,18H,10-16H2,1H3,(H2,24,25,27)
InChIKeyGFYMXJZUEZCTOO-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.42
Rot. Bonds7

About 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-[(4-methylphenyl)methyl]urea

1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-[(4-methylphenyl)methyl]urea (PubChem CID 50822680) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-[(4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-[(4-methylphenyl)methyl]urea
PubChem CID50822680
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)NCCC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3O3S/c1-17-2-4-19(5-3-17)16-25-22(27)24-13-10-18-11-14-26(15-12-18)30(28,29)21-8-6-20(23)7-9-21/h2-9,18H,10-16H2,1H3,(H2,24,25,27)
InChIKeyGFYMXJZUEZCTOO-UHFFFAOYSA-N
XLogP3.42
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-[(4-methylphenyl)methyl]urea?
The IUPAC name of 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-[(4-methylphenyl)methyl]urea (CID 50822680) is 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-[(4-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-[(4-methylphenyl)methyl]urea?
The canonical SMILES for 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-[(4-methylphenyl)methyl]urea is Cc1ccc(CNC(=O)NCCC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-[(4-methylphenyl)methyl]urea?
The InChIKey is GFYMXJZUEZCTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-17-2-4-19(5-3-17)16-25-22(27)24-13-10-18-11-14-26(15-12-18)30(28,29)21-8-6-20(23)7-9-21/h2-9,18H,10-16H2,1H3,(H2,24,25,27).
What are the key properties of 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-[(4-methylphenyl)methyl]urea?
1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-[(4-methylphenyl)methyl]urea has a molecular weight of 433.55 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]-3-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 50822680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).